N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine

C12H19F3N2 — CID 79605176

IUPACN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCCn1c(C)cc(CNCCC(F)(F)F)c1C
InChIInChI=1S/C12H19F3N2/c1-4-17-9(2)7-11(10(17)3)8-16-6-5-12(13,14)15/h7,16H,4-6,8H2,1-3H3
InChIKeyDHBRBTAVRQQYJF-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.17
Rot. Bonds5

About N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine

N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 79605176) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID79605176
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCCn1c(C)cc(CNCCC(F)(F)F)c1C
InChIInChI=1S/C12H19F3N2/c1-4-17-9(2)7-11(10(17)3)8-16-6-5-12(13,14)15/h7,16H,4-6,8H2,1-3H3
InChIKeyDHBRBTAVRQQYJF-UHFFFAOYSA-N
XLogP3.17
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazine
CID 247631
2-(2-fluorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 666453
2,5-Dimethyl-1-phenethyl-1H-pyrrole
CID 2442134
1H-Pyrrole, 2,5-dimethyl-1-(phenylmethyl)-
CID 98807
1H-Pyrrole, 3-ethyl-2,5-dimethyl-
CID 522355
Antitubercular agent-15
CID 163409150
1-cyclohexyl-N-[[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methyl]methanamine
CID 168295847
(2Z)-2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylene]-3,5-dimethyl-pyrrole
CID 5708106
Indolizine, 5,6,7,8-tetrahydro-3-(3-aminopropyl)-2-methyl-
CID 47677
Indolizine, 5,6,7,8-tetrahydro-3-(3-(ethylamino)propyl)-2-methyl-
CID 47678
Pyrrole, 1-(3-(dimethylamino)propyl)-2-methyl-5-phenyl-
CID 3025247
3,5-Dimethyl-2-(2,4-dimethyl-1H-pyrrol-2-ylmethylene)-2H-pyrrole hydriodide
CID 6444680

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine (CID 79605176) is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine is CCn1c(C)cc(CNCCC(F)(F)F)c1C.
What is the InChIKey of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is DHBRBTAVRQQYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-4-17-9(2)7-11(10(17)3)8-16-6-5-12(13,14)15/h7,16H,4-6,8H2,1-3H3.
What are the key properties of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 248.29 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 79605176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).